2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C29H33F2N5O3 — CID 122474104

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(CCC5CCNCC5)nc4C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C29H33F2N5O3/c1-17-20(16-35(34-17)11-6-18-4-9-32-10-5-18)22-12-21-19(14-33-22)15-36(28(37)29(21)7-8-29)27-25(30)23(38-2)13-24(39-3)26(27)31/h12-14,16,18,32H,4-11,15H2,1-3H3
InChIKeySYTMDLPTYIHUHS-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.52
Rot. Bonds7

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122474104) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID122474104
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(CCC5CCNCC5)nc4C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C29H33F2N5O3/c1-17-20(16-35(34-17)11-6-18-4-9-32-10-5-18)22-12-21-19(14-33-22)15-36(28(37)29(21)7-8-29)27-25(30)23(38-2)13-24(39-3)26(27)31/h12-14,16,18,32H,4-11,15H2,1-3H3
InChIKeySYTMDLPTYIHUHS-UHFFFAOYSA-N
XLogP4.52
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122474104) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(CCC5CCNCC5)nc4C)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is SYTMDLPTYIHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-17-20(16-35(34-17)11-6-18-4-9-32-10-5-18)22-12-21-19(14-33-22)15-36(28(37)29(21)7-8-29)27-25(30)23(38-2)13-24(39-3)26(27)31/h12-14,16,18,32H,4-11,15H2,1-3H3.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 537.61 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[3-methyl-1-(2-piperidin-4-ylethyl)pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122474104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).